1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline

C40H26N2 — CID 138643909

IUPAC1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6cnccc56)cc4)cc3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C40H26N2/c1-2-8-32(9-3-1)39-25-37(40-36-11-5-4-7-29(36)21-22-38(40)42-39)31-19-15-28(16-20-31)27-13-17-30(18-14-27)34-12-6-10-33-26-41-24-23-35(33)34/h1-26H
InChIKeyWZGXAVOALQRKAT-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.60
Rot. Bonds4

About 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline

1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline (PubChem CID 138643909) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline.

Molecular Properties

Compound Name1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
PubChem CID138643909
Molecular FormulaC40H26N2
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6cnccc56)cc4)cc3)c3c(ccc4ccccc43)n2)cc1
InChIInChI=1S/C40H26N2/c1-2-8-32(9-3-1)39-25-37(40-36-11-5-4-7-29(36)21-22-38(40)42-39)31-19-15-28(16-20-31)27-13-17-30(18-14-27)34-12-6-10-33-26-41-24-23-35(33)34/h1-26H
InChIKeyWZGXAVOALQRKAT-UHFFFAOYSA-N
XLogP10.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-isoquinolin-5-ylnaphthalen-1-yl)phenyl]-3-phenylbenzo[f]quinoline
CID 138643705
1-(4-isoquinolin-4-ylphenyl)-3-phenylbenzo[f]quinoline;1-(4-isoquinolin-5-ylphenyl)-3-phenylbenzo[f]quinoline;1-(4-isoquinolin-8-ylphenyl)-3-phenylbenzo[f]quinoline;3-phenyl-1-(4-quinolin-8-ylphenyl)benzo[f]quinoline
CID 159276112
1-phenyl-3-pyridin-4-ylbenzo[f]quinoline chloride
CID 53347208
1-phenyl-3-pyridin-3-ylbenzo[f]quinoline
CID 2248804
1-[4-[4-(4,6-dipyridin-4-ylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3-phenylbenzo[f]quinoline
CID 146185478
3-[4-(2,6-dinaphthalen-1-ylpyrimidin-4-yl)phenyl]-1-phenylbenzo[f]quinoline
CID 138644076
1-phenyl-3-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185311
3-[4-[4-(2,6-dipyridin-4-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185318
3-[4-[4-(2,6-dipyridin-3-ylpyrimidin-4-yl)naphthalen-1-yl]phenyl]-1-phenylbenzo[f]quinoline
CID 146185312
3-phenyl-1-[4-[4-(4-pyridin-3-yl-6-pyridin-4-yl-1,3,5-triazin-2-yl)naphthalen-1-yl]phenyl]benzo[f]quinoline
CID 146185651
1-phenyl-3-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[f]quinoline
CID 146185499
3-phenyl-1-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[f]quinoline
CID 146185375

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline?
The IUPAC name of 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline (CID 138643909) is 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline.
What is the SMILES notation for 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline?
The canonical SMILES for 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5cccc6cnccc56)cc4)cc3)c3c(ccc4ccccc43)n2)cc1.
What is the InChIKey of 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline?
The InChIKey is WZGXAVOALQRKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-2-8-32(9-3-1)39-25-37(40-36-11-5-4-7-29(36)21-22-38(40)42-39)31-19-15-28(16-20-31)27-13-17-30(18-14-27)34-12-6-10-33-26-41-24-23-35(33)34/h1-26H.
What are the key properties of 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline?
1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline has a molecular weight of 534.66 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-isoquinolin-5-ylphenyl)phenyl]-3-phenylbenzo[f]quinoline is sourced from PubChem (CID 138643909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).